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{
"id": "mp-768728",
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},
{
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"structure_string": "Cd1 Au1\n1.0\n1.560463 -2.702802 0.000000\n1.560463 2.702802 0.000000\n0.000000 0.000000 4.668022\nCd Au\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.333333 0.666667 0.500000 Au\n",
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"updated_at": "2021-11-28T01:38:26.203000Z",
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},
{
"id": "mp-760931",
"created_at": "2022-09-04T14:48:09.811842Z",
"structure_string": "Co6 O6 F6\n1.0\n4.478080 0.000000 0.000000\n0.000000 4.504857 0.000000\n0.000000 0.031775 9.141015\nCo O F\n6 6 6\ndirect\n0.962538 0.221456 0.916635 Co\n0.016795 0.280491 0.250221 Co\n0.018315 0.280434 0.583442 Co\n0.462538 0.778544 0.083365 Co\n0.516795 0.719509 0.749779 Co\n0.518315 0.719566 0.416558 Co\n0.807675 0.426657 0.749615 O\n0.826722 0.451829 0.417589 O\n0.307675 0.573343 0.250385 O\n0.326722 0.548171 0.582411 O\n0.668865 0.931977 0.916536 O\n0.168865 0.068023 0.083464 O\n0.768714 0.470970 0.084622 F\n0.268714 0.529030 0.915378 F\n0.723058 0.946650 0.578109 F\n0.707317 0.968746 0.256711 F\n0.207317 0.031254 0.743289 F\n0.223058 0.053350 0.421891 F\n",
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"elements": [
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"formula_full": "Co6 O6 F6",
"formula_reduced": "CoOF",
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},
{
"id": "mp-1041506",
"created_at": "2022-09-04T14:48:09.991721Z",
"structure_string": "Zn2 Sn4 O8\n1.0\n-3.183719 3.581055 4.421941\n3.183719 -3.581055 4.421941\n3.183719 3.581055 -4.421941\nZn Sn O\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.611206 0.861206 0.750000 Sn\n0.388794 0.138794 0.250000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.234938 0.252205 0.517267 O\n0.210081 0.265094 0.944987 O\n0.234938 0.717672 0.982733 O\n0.820107 0.265094 0.555013 O\n0.179893 0.734906 0.444987 O\n0.789919 0.734906 0.055013 O\n0.765062 0.282328 0.017267 O\n0.765062 0.747795 0.482733 O\n",
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"elements": [
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],
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"density": 6.0411727972151965,
"density_atomic": 0.06942395962293818,
"volume": 201.6594858034329,
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"formula_full": "Zn2 Sn4 O8",
"formula_reduced": "Zn(SnO2)2",
"formula_anonymous": "AB2C4",
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},
{
"id": "mp-1187356",
"created_at": "2022-09-04T14:48:10.035031Z",
"structure_string": "Tb1 Nd1\n1.0\n1.817278 -3.147618 0.000000\n1.817278 3.147618 0.000000\n0.000000 0.000000 5.939403\nTb Nd\n1 1\ndirect\n0.000000 0.000000 0.000000 Tb\n0.333333 0.666667 0.500000 Nd\n",
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"volume": 67.94792189664062,
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"formula_full": "Tb1 Nd1",
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"energy": -9.3430608,
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"updated_at": "2021-11-28T01:38:21.372000Z",
"spacegroup": 187
},
{
"id": "mp-1386995",
"created_at": "2022-09-04T14:48:10.039391Z",
"structure_string": "Mg2 Ni4 O8\n1.0\n2.944660 5.149050 0.000000\n-2.944660 5.149050 0.000000\n0.000000 3.369606 4.834137\nMg Ni O\n2 4 8\ndirect\n0.875765 0.875765 0.375123 Mg\n0.124235 0.124235 0.624877 Mg\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.712462 0.259579 0.755570 O\n0.259579 0.712462 0.755570 O\n0.254891 0.254891 0.777646 O\n0.731245 0.731245 0.785600 O\n0.745109 0.745109 0.222354 O\n0.740421 0.287538 0.244430 O\n0.268755 0.268755 0.214400 O\n0.287538 0.740421 0.244430 O\n",
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"elements": [
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],
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"density": 4.6599342452683885,
"density_atomic": 0.0955029572595085,
"volume": 146.592319250995,
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"formula_full": "Mg2 Ni4 O8",
"formula_reduced": "Mg(NiO2)2",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:38:32.651000Z",
"spacegroup": 12
},
{
"id": "mp-1178147",
"created_at": "2022-09-04T14:48:10.065822Z",
"structure_string": "K6 Tl2 P2 C2 O14\n1.0\n7.479715 0.000000 0.000000\n0.000000 5.760421 0.000000\n0.000000 0.218530 10.167201\nK Tl P C O\n6 2 2 2 14\ndirect\n0.250000 0.761701 0.918191 K\n0.000282 0.251315 0.741812 K\n0.499718 0.251315 0.741812 K\n0.500282 0.748685 0.258188 K\n0.999718 0.748685 0.258188 K\n0.750000 0.238299 0.081809 K\n0.750000 0.768873 0.629538 Tl\n0.250000 0.231127 0.370462 Tl\n0.250000 0.705570 0.588606 P\n0.750000 0.294430 0.411394 P\n0.750000 0.738786 0.934907 C\n0.250000 0.261214 0.065093 C\n0.250000 0.272966 0.937325 O\n0.750000 0.941226 0.874229 O\n0.750000 0.547922 0.867414 O\n0.084476 0.783591 0.671254 O\n0.415524 0.783591 0.671254 O\n0.250000 0.434192 0.581280 O\n0.750000 0.190774 0.553756 O\n0.250000 0.809226 0.446244 O\n0.750000 0.565808 0.418720 O\n0.584476 0.216409 0.328746 O\n0.915524 0.216409 0.328746 O\n0.250000 0.452078 0.132586 O\n0.250000 0.058774 0.125771 O\n0.750000 0.727034 0.062675 O\n",
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],
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{
"id": "mp-1212339",
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"structure_string": "Mn4 H48 C16 N72 O16\n1.0\n7.534295 0.000000 0.000000\n0.000000 14.815958 0.000000\n0.000000 0.000000 15.116364\nMn H C N O\n4 48 16 72 16\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.161064 0.671972 0.749175 H\n0.838936 0.328028 0.250825 H\n0.338936 0.171972 0.250825 H\n0.838936 0.828028 0.249175 H\n0.661064 0.828028 0.749175 H\n0.161064 0.171972 0.750825 H\n0.661064 0.328028 0.750825 H\n0.338936 0.671972 0.249175 H\n0.067783 0.823069 0.666046 H\n0.932217 0.176931 0.333954 H\n0.432217 0.323069 0.333954 H\n0.932217 0.676931 0.166046 H\n0.567783 0.676931 0.666046 H\n0.067783 0.323069 0.833954 H\n0.567783 0.176931 0.833954 H\n0.432217 0.823069 0.166046 H\n0.231063 0.769722 0.864924 H\n0.768937 0.230278 0.135076 H\n0.268937 0.269722 0.135076 H\n0.768937 0.730278 0.364924 H\n0.731063 0.730278 0.864924 H\n0.231063 0.269722 0.635076 H\n0.731063 0.230278 0.635076 H\n0.268937 0.769722 0.364924 H\n0.383627 0.697841 0.845460 H\n0.616373 0.302159 0.154540 H\n0.116373 0.197841 0.154540 H\n0.616373 0.802159 0.345460 H\n0.883627 0.802159 0.845460 H\n0.383627 0.197841 0.654540 H\n0.883627 0.302159 0.654540 H\n0.116373 0.697841 0.345460 H\n0.143250 0.574686 0.987657 H\n0.856750 0.425314 0.012343 H\n0.356750 0.074686 0.012343 H\n0.856750 0.925314 0.487657 H\n0.643250 0.925314 0.987657 H\n0.143250 0.074686 0.512343 H\n0.643250 0.425314 0.512343 H\n0.356750 0.574686 0.487657 H\n0.179695 0.522534 0.897351 H\n0.820305 0.477466 0.102649 H\n0.320305 0.022534 0.102649 H\n0.820305 0.977466 0.397351 H\n0.679695 0.977466 0.897351 H\n0.179695 0.022534 0.602649 H\n0.679695 0.477466 0.602649 H\n0.320305 0.522534 0.397351 H\n0.099710 0.541887 0.705968 C\n0.900290 0.458113 0.294032 C\n0.400290 0.041887 0.294032 C\n0.900290 0.958113 0.205968 C\n0.599710 0.958113 0.705968 C\n0.099710 0.041887 0.794032 C\n0.599710 0.458113 0.794032 C\n0.400290 0.541887 0.205968 C\n0.043811 0.679755 0.625221 C\n0.956189 0.320245 0.374779 C\n0.456189 0.179755 0.374779 C\n0.956189 0.820245 0.125221 C\n0.543811 0.820245 0.625221 C\n0.043811 0.179755 0.874779 C\n0.543811 0.320245 0.874779 C\n0.456189 0.679755 0.125221 C\n0.481404 0.854273 0.548838 N\n0.518596 0.145727 0.451162 N\n0.018596 0.354273 0.451162 N\n0.518596 0.645727 0.048838 N\n0.981404 0.645727 0.548838 N\n0.481404 0.354273 0.951162 N\n0.981404 0.145727 0.951162 N\n0.018596 0.854273 0.048838 N\n0.068485 0.782041 0.998937 N\n0.931515 0.217959 0.001063 N\n0.431515 0.282041 0.001063 N\n0.931515 0.717959 0.498937 N\n0.568485 0.717959 0.998937 N\n0.068485 0.282041 0.501063 N\n0.568485 0.217959 0.501063 N\n0.431515 0.782041 0.498937 N\n0.067748 0.900483 0.818470 N\n0.932252 0.099517 0.181530 N\n0.432252 0.400483 0.181530 N\n0.932252 0.599517 0.318470 N\n0.567748 0.599517 0.818470 N\n0.067748 0.400483 0.681530 N\n0.567748 0.099517 0.681530 N\n0.432252 0.900483 0.318470 N\n0.033028 0.770677 0.620214 N\n0.966972 0.229323 0.379786 N\n0.466972 0.270677 0.379786 N\n0.966972 0.729323 0.120214 N\n0.533028 0.729323 0.620214 N\n0.033028 0.270677 0.879786 N\n0.533028 0.229323 0.879786 N\n0.466972 0.770677 0.120214 N\n0.067859 0.981614 0.858790 N\n0.932141 0.018386 0.141210 N\n0.432141 0.481614 0.141210 N\n0.932141 0.518386 0.358790 N\n0.567859 0.518386 0.858790 N\n0.067859 0.481614 0.641210 N\n0.567859 0.018386 0.641210 N\n0.432141 0.981614 0.358790 N\n0.101102 0.912170 0.734293 N\n0.898898 0.087830 0.265707 N\n0.398898 0.412170 0.265707 N\n0.898898 0.587830 0.234293 N\n0.601102 0.587830 0.734293 N\n0.101102 0.412170 0.765707 N\n0.601102 0.087830 0.765707 N\n0.398898 0.912170 0.234293 N\n0.461981 0.707411 0.540738 N\n0.538019 0.292589 0.459262 N\n0.038019 0.207411 0.459262 N\n0.538019 0.792589 0.040738 N\n0.961981 0.792589 0.540738 N\n0.461981 0.207411 0.959262 N\n0.961981 0.292589 0.959262 N\n0.038019 0.707411 0.040738 N\n0.122156 0.500352 0.784305 N\n0.877844 0.499648 0.215695 N\n0.377844 0.000352 0.215695 N\n0.877844 0.999648 0.284305 N\n0.622156 0.999648 0.784305 N\n0.122156 0.000352 0.715695 N\n0.622156 0.499648 0.715695 N\n0.377844 0.500352 0.284305 N\n0.106143 0.634378 0.696705 N\n0.893857 0.365622 0.303295 N\n0.393857 0.134378 0.303295 N\n0.893857 0.865622 0.196705 N\n0.606143 0.865622 0.696705 N\n0.106143 0.134378 0.803295 N\n0.606143 0.365622 0.803295 N\n0.393857 0.634378 0.196705 N\n0.215761 0.527036 0.961020 O\n0.784239 0.472964 0.038980 O\n0.284239 0.027036 0.038980 O\n0.784239 0.972964 0.461020 O\n0.715761 0.972964 0.961020 O\n0.215761 0.027036 0.538980 O\n0.715761 0.472964 0.538980 O\n0.284239 0.527036 0.461020 O\n0.287174 0.733214 0.818717 O\n0.712826 0.266786 0.181283 O\n0.212826 0.233214 0.181283 O\n0.712826 0.766786 0.318717 O\n0.787174 0.766786 0.818717 O\n0.287174 0.233214 0.681283 O\n0.787174 0.266786 0.681283 O\n0.212826 0.733214 0.318717 O\n",
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"formula_full": "Mn4 H48 C16 N72 O16",
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